Main Page

From LSQC Program
Jump to: navigation, search

Contents

Introduction

Lower Scaling Quantum Chemistry (LSQC) program (http://itcc.nju.edu.cn/lsqc) (No. 2006SR09617) is a quantum chemistry package for lower scaling or linear scaling electronic structure calculations, developed by the research group of Professor S. Li in Nanjing University. The package can be used for calculating the energy, geometry, frequency and other properties with ab initio (HF and post HF) and density function theory (DFT) methods. The origin version of LSQC is 1.0 on April 20, 2006, and the current version is 2.2 on August 31, 2012. The version supports serial and OpenMP parallel calculations, and can be used in most Linux/Unix systems. ©2012 Nanjing University. All Rights Reserved.

Institute of Theoretical and Computational Chemistry, Nanjing University, P.R. China

Latest News

  • 2015-11-20: 2.2.562 (minor revision) released.
Gaussian 09 D.01 supported
  • 2012-08-31: 2.2 released.
Currently, LSQC can only run on Linux (i386 or x86_64) systems. OpenMP parallel is available.
Free binary after request, please download User License Agreement‎, complete and return it to lsqc@itcc.nju.edu.cn.
All new requests will be responsed and treated on Friday or Saturday (Beijing Time, UTC+8).
LSQC 2.2 users manual
  • 2011-04-21: 2.1 released.
  • 2010-07-23: 2.0 released.
  • 2007-03-07: 1.1 released.
  • 2006-04-20: 1.0 released.

What is in LSQC?

References

  • W. Li, C. Chen, D. Zhao, and S. Li, Int. J. Quantum Chem. 115, 641 (2015). DOI: 10.1002/qua.24831.
  • S. Li, W. Li, T. Fang, J. Ma, W. Hua, S. Hua, and Y. Jiang, LSQC Program, Version 2.2, Nanjing University, Nanjing, 2012, see http://itcc.nju.edu.cn/lsqc.
  1. S. Li, W. Li, and T. Fang, J. Am. Chem. Soc. 127, 7215 (2005). DOI: 10.1021/ja0427247.
  2. N. Jiang, J. Ma, Y. Jiang, J. Chem. Phys. 124, 114112 (2006).
  3. W. Li, S. Li, and Y. Jiang, J. Phys. Chem. A 111, 2193 (2007).
  4. H. Li, W. Li, S. Li, J. Ma, J. Phys. Chem. B, 112, 7061 (2008).
  5. W. Hua, T. Fang, W. Li, J.-G. Yu, and S. Li, J. Phys. Chem. A 112, 10864 (2008).
  6. S. Hua, W. Hua, and S. Li, J. Phys. Chem. A 114, 8126 (2010).
  7. N. Jiang, R. Tan, J. Ma, J. Phys. Chem. B 115, 2801 (2011).
  8. S. Hua, W. Li, and S. Li, ChemPhysChem 14, 108 (2013). DOI: 10.1002/cphc.201200867.
  9. W. Li, J. Chem. Phys. 138, 014106 (2013). DOI: 10.1063/1.4773011.
  10. K. Wang, W. Li, and S. Li, J. Chem. Theory Comput. 10, 1546 (2014).
  11. S. Li, W. Li, and J. Ma, Acc. Chem. Res. 47, 2712 (2014). (Invited Review)
  1. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002).
  2. S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 125, 074109 (2006).
  3. W. Li, P. Piecuch, J. R. Gour, and S. Li, J. Chem. Phys., 131, 114109 (2009).
  4. W. Li and P. Piecuch, J. Phys. Chem. A 114, 6721 (2010).
  5. W. Li and P. Piecuch, J. Phys. Chem. A 114, 8644 (2010).
  6. W. Li, Y. Guo, and S. Li, Phys. Chem. Chem. Phys. 14, 7854-7862 (2012). DOI: 10.1039/C2CP23916G.
Personal tools